data_CAJ # _chem_comp.id CAJ _chem_comp.name "ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H44 N7 O18 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-23 _chem_comp.pdbx_modified_date 2012-10-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 835.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CAJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3EMW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal CAJ N1 N1 N 0 1 Y N N 14.302 -9.863 47.397 -7.616 -7.089 1.093 N1 CAJ 1 CAJ C2 C2 C 0 1 Y N N 15.232 -9.644 48.410 -7.813 -6.520 -0.082 C2 CAJ 2 CAJ N3 N3 N 0 1 Y N N 16.095 -8.554 48.239 -7.541 -5.253 -0.308 N3 CAJ 3 CAJ C4 C4 C 0 1 Y N N 15.995 -7.740 47.176 -7.049 -4.483 0.657 C4 CAJ 4 CAJ C5 C5 C 0 1 Y N N 15.069 -7.961 46.239 -6.821 -5.040 1.926 C5 CAJ 5 CAJ C6 C6 C 0 1 Y N N 14.243 -9.027 46.346 -7.127 -6.398 2.118 C6 CAJ 6 CAJ N6 N6 N 0 1 N N N 13.351 -9.234 45.348 -6.924 -7.003 3.346 N6 CAJ 7 CAJ N7 N7 N 0 1 Y N N 15.204 -6.978 45.302 -6.324 -4.055 2.711 N7 CAJ 8 CAJ C8 C8 C 0 1 Y N N 16.213 -6.153 45.668 -6.234 -2.955 2.022 C8 CAJ 9 CAJ N9 N9 N 0 1 Y N N 16.690 -6.639 46.826 -6.669 -3.167 0.748 N9 CAJ 10 CAJ "C1'" C1* C 0 1 N N R 17.747 -6.044 47.637 -6.722 -2.173 -0.327 C1* CAJ 11 CAJ "C2'" C2* C 0 1 N N R 19.128 -6.441 47.238 -8.113 -1.492 -0.373 C2* CAJ 12 CAJ "O2'" O2* O 0 1 N N N 19.514 -7.717 47.799 -9.027 -2.252 -1.166 O2* CAJ 13 CAJ "C3'" C3* C 0 1 N N S 20.057 -5.221 47.680 -7.789 -0.138 -1.050 C3* CAJ 14 CAJ "O3'" O3* O 0 1 N N N 20.569 -5.680 49.138 -8.085 -0.194 -2.447 O3* CAJ 15 CAJ "C4'" C4* C 0 1 N N R 19.094 -4.043 47.536 -6.275 0.043 -0.826 C4* CAJ 16 CAJ "O4'" O4* O 0 1 N N N 17.720 -4.550 47.383 -5.817 -1.082 -0.055 O4* CAJ 17 CAJ "C5'" C5* C 0 1 N N N 19.753 -3.703 46.182 -6.014 1.344 -0.064 C5* CAJ 18 CAJ "O5'" O5* O 0 1 N N N 19.326 -4.678 45.157 -4.605 1.562 0.038 O5* CAJ 19 CAJ PAR PAR P 0 1 N N N 21.730 -5.084 49.588 -9.126 0.803 -3.163 PAR CAJ 20 CAJ OAS OAS O 0 1 N N N 21.424 -3.517 49.996 -9.113 0.542 -4.752 OAS CAJ 21 CAJ OAT OAT O 0 1 N N N 21.598 -6.272 50.491 -10.606 0.537 -2.588 OAT CAJ 22 CAJ OAU OAU O 0 1 N N N 23.255 -4.508 49.208 -8.736 2.204 -2.890 OAU CAJ 23 CAJ PAX PAX P 0 1 N N N 19.434 -4.425 43.491 -3.967 2.841 0.780 PAX CAJ 24 CAJ OAY OAY O 0 1 N N N 18.116 -3.547 43.253 -2.364 2.695 0.816 OAY CAJ 25 CAJ PAZ PAZ P 0 1 N N N 16.983 -3.654 42.090 -1.202 3.356 1.712 PAZ CAJ 26 CAJ OBA OBA O 0 1 N N N 17.399 -2.541 40.934 0.208 3.220 0.947 OBA CAJ 27 CAJ CBB CBB C 0 1 N N N 18.126 -1.361 41.446 1.419 3.802 1.436 CBB CAJ 28 CAJ CBC CBC C 0 1 N N N 18.370 -0.277 40.346 2.564 3.483 0.472 CBC CAJ 29 CAJ CBD CBD C 0 1 N N R 17.057 0.047 39.630 3.859 4.106 0.996 CBD CAJ 30 CAJ CBE CBE C 0 1 N N N 17.082 1.416 38.935 5.011 3.675 0.125 CBE CAJ 31 CAJ NBF NBF N 0 1 N N N 16.285 2.366 39.479 5.966 2.865 0.623 NBF CAJ 32 CAJ CBG CBG C 0 1 N N N 15.995 3.778 39.065 7.026 2.357 -0.251 CBG CAJ 33 CAJ CBH CBH C 0 1 N N N 14.797 4.144 40.026 7.972 1.468 0.557 CBH CAJ 34 CAJ CBI CBI C 0 1 N N N 14.043 5.394 39.603 9.063 0.946 -0.343 CBI CAJ 35 CAJ NBJ NBJ N 0 1 N N N 13.038 5.759 40.408 10.018 0.136 0.156 NBJ CAJ 36 CAJ CBK CBK C 0 1 N N N 12.098 6.789 40.102 11.078 -0.371 -0.719 CBK CAJ 37 CAJ CBL CBL C 0 1 N N N 12.764 8.131 40.181 12.024 -1.261 0.090 CBL CAJ 38 CAJ OBM OBM O 0 1 N N N 15.789 -3.031 42.758 -1.118 2.597 3.129 OBM CAJ 39 CAJ OBN OBN O 0 1 N N N 19.469 -5.734 42.710 -4.487 2.918 2.164 OBN CAJ 40 CAJ OBO OBO O 0 1 N N N 16.751 -5.142 41.567 -1.505 4.787 1.936 OBO CAJ 41 CAJ OBP OBP O 0 1 N N N 20.603 -3.334 43.215 -4.367 4.180 -0.019 OBP CAJ 42 CAJ CBQ CBQ C 0 1 N N N 18.857 1.008 41.025 2.733 1.966 0.367 CBQ CAJ 43 CAJ CBR CBR C 0 1 N N N 19.445 -0.790 39.372 2.243 4.057 -0.909 CBR CAJ 44 CAJ OBS OBS O 0 1 N N N 17.767 1.568 37.938 5.079 4.057 -1.024 OBS CAJ 45 CAJ OBT OBT O 0 1 N N N 14.303 5.970 38.557 9.082 1.255 -1.515 OBT CAJ 46 CAJ CBU CBU C 0 1 N N N 12.659 8.176 41.605 13.132 -1.791 -0.824 CBU CAJ 47 CAJ CBV CBV C 0 1 N N N 13.680 8.706 41.904 14.078 -2.681 -0.015 CBV CAJ 48 CAJ CBW CBW C 0 1 N N N 14.501 7.592 42.133 15.168 -3.202 -0.915 CBW CAJ 49 CAJ OBX OBX O 0 1 N N N 15.734 7.479 41.791 16.119 -4.009 -0.419 OBX CAJ 50 CAJ CBY CBY C 0 1 N N N 16.412 6.694 42.807 17.138 -4.473 -1.344 CBY CAJ 51 CAJ OBZ OBZ O 0 1 N N N 13.669 6.629 42.382 15.187 -2.894 -2.083 OBZ CAJ 52 CAJ CCA CCA C 0 1 N N N 15.825 5.276 42.951 18.127 -5.375 -0.602 CCA CAJ 53 CAJ OCB OCB O 0 1 N N N 16.104 0.095 40.703 4.088 3.672 2.338 OCB CAJ 54 CAJ H2 H2 H 0 1 N N N 15.285 -10.280 49.281 -8.212 -7.118 -0.888 H2 CAJ 55 CAJ HN6 HN6 H 0 1 N N N 12.811 -10.052 45.547 -6.566 -6.488 4.087 HN6 CAJ 56 CAJ HN6A HN6A H 0 0 N N N 12.743 -8.443 45.275 -7.139 -7.941 3.467 HN6A CAJ 57 CAJ H8 H8 H 0 1 N N N 16.564 -5.281 45.137 -5.869 -2.013 2.403 H8 CAJ 58 CAJ "H1'" H1* H 0 1 N N N 17.583 -6.248 48.705 -6.489 -2.635 -1.287 H1* CAJ 59 CAJ "H2'" H2* H 0 1 N N N 19.170 -6.503 46.141 -8.505 -1.340 0.632 H2* CAJ 60 CAJ "HO2'" HO2* H 0 0 N N N 20.397 -7.932 47.521 -9.192 -3.144 -0.829 HO2* CAJ 61 CAJ "H3'" H3* H 0 1 N N N 20.911 -5.124 46.993 -8.346 0.669 -0.575 H3* CAJ 62 CAJ "H4'" H4* H 0 1 N N N 19.221 -3.263 48.301 -5.758 0.067 -1.786 H4* CAJ 63 CAJ "H5'" H5* H 0 1 N N N 19.450 -2.692 45.872 -6.473 2.176 -0.597 H5* CAJ 64 CAJ "H5'A" H5*A H 0 0 N N N 20.847 -3.741 46.289 -6.443 1.271 0.936 H5*A CAJ 65 CAJ HOAS HOAS H 0 0 N N N 22.202 -2.993 49.847 -9.719 1.110 -5.249 HOAS CAJ 66 CAJ HOAT HOAT H 0 0 N N N 22.462 -6.569 50.752 -10.928 -0.364 -2.732 HOAT CAJ 67 CAJ HBB HBB H 0 1 N N N 17.537 -0.911 42.259 1.298 4.883 1.511 HBB CAJ 68 CAJ HBBA HBBA H 0 0 N N N 19.100 -1.690 41.837 1.647 3.393 2.420 HBBA CAJ 69 CAJ HBD HBD H 0 1 N N N 16.813 -0.743 38.905 3.774 5.193 0.974 HBD CAJ 70 CAJ HNBF HNBF H 0 0 N N N 15.803 2.074 40.305 5.951 2.617 1.561 HNBF CAJ 71 CAJ HBG HBG H 0 1 N N N 16.862 4.433 39.235 6.583 1.776 -1.060 HBG CAJ 72 CAJ HBGA HBGA H 0 0 N N N 15.695 3.834 38.008 7.584 3.195 -0.670 HBGA CAJ 73 CAJ HBH HBH H 0 1 N N N 14.092 3.300 40.041 8.416 2.049 1.366 HBH CAJ 74 CAJ HBHA HBHA H 0 0 N N N 15.198 4.305 41.038 7.415 0.630 0.975 HBHA CAJ 75 CAJ HNBJ HNBJ H 0 0 N N N 12.939 5.279 41.280 10.003 -0.112 1.093 HNBJ CAJ 76 CAJ HBK HBK H 0 1 N N N 11.707 6.635 39.085 10.635 -0.953 -1.528 HBK CAJ 77 CAJ HBKA HBKA H 0 0 N N N 11.268 6.751 40.823 11.636 0.467 -1.137 HBKA CAJ 78 CAJ HBL HBL H 0 1 N N N 13.802 8.127 39.818 12.467 -0.680 0.898 HBL CAJ 79 CAJ HBLA HBLA H 0 0 N N N 12.202 8.930 39.675 11.467 -2.099 0.508 HBLA CAJ 80 CAJ HOBM HOBM H 0 0 N N N 15.067 -3.649 42.758 -0.922 1.653 3.059 HOBM CAJ 81 CAJ HOBP HOBP H 0 0 N N N 21.202 -3.670 42.558 -4.058 4.198 -0.935 HOBP CAJ 82 CAJ HBQ HBQ H 0 1 N N N 19.033 1.782 40.263 1.810 1.522 -0.006 HBQ CAJ 83 CAJ HBQA HBQA H 0 0 N N N 18.094 1.360 41.735 3.549 1.738 -0.319 HBQA CAJ 84 CAJ HBQB HBQB H 0 0 N N N 19.794 0.805 41.565 2.962 1.557 1.351 HBQB CAJ 85 CAJ HBR HBR H 0 1 N N N 19.625 -0.035 38.593 2.226 5.146 -0.855 HBR CAJ 86 CAJ HBRA HBRA H 0 0 N N N 20.378 -0.978 39.923 3.006 3.741 -1.620 HBRA CAJ 87 CAJ HBRB HBRB H 0 0 N N N 19.100 -1.724 38.904 1.268 3.695 -1.236 HBRB CAJ 88 CAJ HBU HBU H 0 1 N N N 11.790 8.770 41.925 12.688 -2.372 -1.633 HBU CAJ 89 CAJ HBUA HBUA H 0 0 N N N 12.591 7.166 42.034 13.689 -0.953 -1.242 HBUA CAJ 90 CAJ HBV HBV H 0 1 N N N 14.066 9.331 41.085 14.521 -2.099 0.793 HBV CAJ 91 CAJ HBVA HBVA H 0 0 N N N 13.567 9.318 42.811 13.520 -3.518 0.403 HBVA CAJ 92 CAJ HBY HBY H 0 1 N N N 17.475 6.609 42.536 16.668 -5.036 -2.150 HBY CAJ 93 CAJ HBYA HBYA H 0 0 N N N 16.320 7.213 43.773 17.669 -3.617 -1.760 HBYA CAJ 94 CAJ HCA HCA H 0 1 N N N 16.374 4.729 43.731 18.597 -4.812 0.205 HCA CAJ 95 CAJ HCAA HCAA H 0 0 N N N 14.763 5.345 43.231 17.596 -6.232 -0.186 HCAA CAJ 96 CAJ HCAB HCAB H 0 0 N N N 15.918 4.742 41.994 18.892 -5.724 -1.296 HCAB CAJ 97 CAJ HOCB HOCB H 0 0 N N N 15.243 0.293 40.354 4.174 2.714 2.432 HOCB CAJ 98 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CAJ C6 N1 DOUB Y N 1 CAJ N1 C2 SING Y N 2 CAJ N3 C2 DOUB Y N 3 CAJ C2 H2 SING N N 4 CAJ C4 N3 SING Y N 5 CAJ C5 C4 DOUB Y N 6 CAJ N9 C4 SING Y N 7 CAJ N7 C5 SING Y N 8 CAJ C5 C6 SING Y N 9 CAJ N6 C6 SING N N 10 CAJ N6 HN6 SING N N 11 CAJ N6 HN6A SING N N 12 CAJ N7 C8 DOUB Y N 13 CAJ C8 N9 SING Y N 14 CAJ C8 H8 SING N N 15 CAJ N9 "C1'" SING N N 16 CAJ "C2'" "C1'" SING N N 17 CAJ "O4'" "C1'" SING N N 18 CAJ "C1'" "H1'" SING N N 19 CAJ "C2'" "C3'" SING N N 20 CAJ "C2'" "O2'" SING N N 21 CAJ "C2'" "H2'" SING N N 22 CAJ "O2'" "HO2'" SING N N 23 CAJ "C4'" "C3'" SING N N 24 CAJ "C3'" "O3'" SING N N 25 CAJ "C3'" "H3'" SING N N 26 CAJ "O3'" PAR SING N N 27 CAJ "C5'" "C4'" SING N N 28 CAJ "O4'" "C4'" SING N N 29 CAJ "C4'" "H4'" SING N N 30 CAJ "O5'" "C5'" SING N N 31 CAJ "C5'" "H5'" SING N N 32 CAJ "C5'" "H5'A" SING N N 33 CAJ PAX "O5'" SING N N 34 CAJ OAU PAR DOUB N N 35 CAJ PAR OAS SING N N 36 CAJ PAR OAT SING N N 37 CAJ OAS HOAS SING N N 38 CAJ OAT HOAT SING N N 39 CAJ OBN PAX DOUB N N 40 CAJ OBP PAX SING N N 41 CAJ OAY PAX SING N N 42 CAJ PAZ OAY SING N N 43 CAJ OBA PAZ SING N N 44 CAJ OBO PAZ DOUB N N 45 CAJ PAZ OBM SING N N 46 CAJ OBA CBB SING N N 47 CAJ CBC CBB SING N N 48 CAJ CBB HBB SING N N 49 CAJ CBB HBBA SING N N 50 CAJ CBR CBC SING N N 51 CAJ CBD CBC SING N N 52 CAJ CBC CBQ SING N N 53 CAJ CBE CBD SING N N 54 CAJ CBD OCB SING N N 55 CAJ CBD HBD SING N N 56 CAJ OBS CBE DOUB N N 57 CAJ CBE NBF SING N N 58 CAJ CBG NBF SING N N 59 CAJ NBF HNBF SING N N 60 CAJ CBG CBH SING N N 61 CAJ CBG HBG SING N N 62 CAJ CBG HBGA SING N N 63 CAJ CBI CBH SING N N 64 CAJ CBH HBH SING N N 65 CAJ CBH HBHA SING N N 66 CAJ OBT CBI DOUB N N 67 CAJ CBI NBJ SING N N 68 CAJ CBK NBJ SING N N 69 CAJ NBJ HNBJ SING N N 70 CAJ CBK CBL SING N N 71 CAJ CBK HBK SING N N 72 CAJ CBK HBKA SING N N 73 CAJ CBL CBU SING N N 74 CAJ CBL HBL SING N N 75 CAJ CBL HBLA SING N N 76 CAJ OBM HOBM SING N N 77 CAJ OBP HOBP SING N N 78 CAJ CBQ HBQ SING N N 79 CAJ CBQ HBQA SING N N 80 CAJ CBQ HBQB SING N N 81 CAJ CBR HBR SING N N 82 CAJ CBR HBRA SING N N 83 CAJ CBR HBRB SING N N 84 CAJ CBU CBV SING N N 85 CAJ CBU HBU SING N N 86 CAJ CBU HBUA SING N N 87 CAJ CBV CBW SING N N 88 CAJ CBV HBV SING N N 89 CAJ CBV HBVA SING N N 90 CAJ OBX CBW SING N N 91 CAJ CBW OBZ DOUB N N 92 CAJ OBX CBY SING N N 93 CAJ CBY CCA SING N N 94 CAJ CBY HBY SING N N 95 CAJ CBY HBYA SING N N 96 CAJ CCA HCA SING N N 97 CAJ CCA HCAA SING N N 98 CAJ CCA HCAB SING N N 99 CAJ OCB HOCB SING N N 100 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CAJ SMILES ACDLabs 12.01 "O=C(OCC)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" CAJ InChI InChI 1.03 ;InChI=1S/C26H44N7O18P3/c1-4-46-17(35)7-5-6-9-28-16(34)8-10-29-24(38)21(37)26(2,3)12-48-54(44,45)51-53(42,43)47-11-15-20(50-52(39,40)41)19(36)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1 ; CAJ InChIKey InChI 1.03 OMRRJLLNJAFEOX-ZMHDXICWSA-N CAJ SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)CCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" CAJ SMILES CACTVS 3.370 "CCOC(=O)CCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" CAJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" CAJ SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)CCCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier CAJ "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaicosan-20-oate 3,5-dioxide (non-preferred name)" CAJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CAJ "Create component" 2012-05-23 RCSB CAJ "Initial release" 2012-10-12 RCSB #